(3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate

C14H7F5O3 — CID 91730368

IUPAC(3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2cc(F)cc(F)c2)c1F
InChIInChI=1S/C14H7F5O3/c1-21-13-11(18)9(5-10(17)12(13)19)14(20)22-8-3-6(15)2-7(16)4-8/h2-5H,1H3
InChIKeyZKHDHVKIKPMOFG-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.61
Rot. Bonds3

About (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate

(3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730368) has the molecular formula C14H7F5O3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730368
Molecular FormulaC14H7F5O3
Molecular Weight318.20 g/mol
Exact Mass318.03
IUPAC Name(3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2cc(F)cc(F)c2)c1F
InChIInChI=1S/C14H7F5O3/c1-21-13-11(18)9(5-10(17)12(13)19)14(20)22-8-3-6(15)2-7(16)4-8/h2-5H,1H3
InChIKeyZKHDHVKIKPMOFG-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
3-Tolyl phenylacetate
CID 67146
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126
2-Methoxyphenyl benzoate
CID 68272
3-Propoxybenzoic acid
CID 586799
Cresentyl
CID 69193

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate (CID 91730368) is (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)Oc2cc(F)cc(F)c2)c1F.
What is the InChIKey of (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is ZKHDHVKIKPMOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5O3/c1-21-13-11(18)9(5-10(17)12(13)19)14(20)22-8-3-6(15)2-7(16)4-8/h2-5H,1H3.
What are the key properties of (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
(3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 318.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).